N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 586089
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1c(noc1C1CCC1)CN(C(=O)C1CN(C2CCN(CC2)C)CCC1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C21H35N5O2/c1-3-25(15-19-22-20(28-23-19)16-6-4-7-16)21(27)17-8-5-11-26(14-17)18-9-12-24(2)13-10-18/h16-18H,3-15H2,1-2H3
• InChIKey: CPBANHRMPPNLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 极化性: 42.430725 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.4456143
• LogD (pH = 7.4): -0.9895352
• Log P: 1.8065886
• 摩尔折射率: 111.2116 cm^3

Provided by Chembridge

• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.45